Sulfur-containing heterocycles - a theoretical structural study of S- and C-oxides in the gas phase

Citation
Jg. Contreras et St. Madariaga, Sulfur-containing heterocycles - a theoretical structural study of S- and C-oxides in the gas phase, THEOCHEM, 466, 1999, pp. 111-118
Citations number
19
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
0166-1280 → ACNP
Volume
466
Year of publication
1999
Pages
111 - 118
Database
ISI
SICI code
0166-1280(19990625)466:<111:SH-ATS>2.0.ZU;2-G
Abstract
The geometric structures of a number of derivatives of 1,3-dithietane and 2 ,2,4,4-tetrafluoro-1,3-dithietane have been theoretically calculated at the HF/6-31G** level, within the MO theory framework. The agreement between th e calculated and experimental structural parameters is remarkably good allo wing the confident prediction of the structures of those compounds for whic h no experimental data are available. The calculated structures permit the inferrence of some interesting trends, which are based on the coordination number (CN) of sulfur atoms. Thus, a CN of 2 or 4 produces planar structure s, whereas a CN of 3 on any sulfur atom will yield puckered structures. (C) 1999 Elsevier Science B.V. All rights reserved.